19-ethenyl-18-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-2,4,6,8,10,15-hexaen-14-one

C26H28N2O8 — CID 2989

IUPAC19-ethenyl-18-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-2,4,6,8,10,15-hexaen-14-one
SMILESC=CC1C(OC2OC(CO)C(O)C(O)C2O)OC=C2C(=O)N3Cc4cc5ccccc5nc4C3CC21
InChIInChI=1S/C26H28N2O8/c1-2-14-15-8-18-20-13(7-12-5-3-4-6-17(12)27-20)9-28(18)24(33)16(15)11-34-25(14)36-26-23(32)22(31)21(30)19(10-29)35-26/h2-7,11,14-15,18-19,21-23,25-26,29-32H,1,8-10H2
InChIKeyBNDDTTIRGZIQSE-UHFFFAOYSA-N
MW496.52 g/mol
LogP0.50
Rot. Bonds4

About 19-ethenyl-18-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-2,4,6,8,10,15-hexaen-14-one

19-ethenyl-18-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-2,4,6,8,10,15-hexaen-14-one (PubChem CID 2989) has the molecular formula C26H28N2O8 and a molecular weight of 496.52 g/mol. Its IUPAC name is 19-ethenyl-18-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-2,4,6,8,10,15-hexaen-14-one.

Molecular Properties

Compound Name19-ethenyl-18-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-2,4,6,8,10,15-hexaen-14-one
PubChem CID2989
Molecular FormulaC26H28N2O8
Molecular Weight496.52 g/mol
Exact Mass496.18
IUPAC Name19-ethenyl-18-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-2,4,6,8,10,15-hexaen-14-one
SMILESC=CC1C(OC2OC(CO)C(O)C(O)C2O)OC=C2C(=O)N3Cc4cc5ccccc5nc4C3CC21
InChIInChI=1S/C26H28N2O8/c1-2-14-15-8-18-20-13(7-12-5-3-4-6-17(12)27-20)9-28(18)24(33)16(15)11-34-25(14)36-26-23(32)22(31)21(30)19(10-29)35-26/h2-7,11,14-15,18-19,21-23,25-26,29-32H,1,8-10H2
InChIKeyBNDDTTIRGZIQSE-UHFFFAOYSA-N
XLogP0.50
TPSA141.81 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.52
LogP ≤ 50.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 19-ethenyl-18-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-2,4,6,8,10,15-hexaen-14-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1R,18S,19R,20S)-19-ethenyl-6-hydroxy-18-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-2(11),4(9),5,7,15-pentaene-10,14-dione
CID 155511080
(1R,15S,16R,17S)-16-ethenyl-3,4-dihydroxy-15-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-14-oxa-10-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5,12-tetraen-11-one
CID 10074350
19-ethenyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-18-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15-pentaen-14-one
CID 163068630
(1S,18S,19S,20S)-19-ethenyl-18-[(2S,3R,4S,5S,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]oxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-2(11),4,6,8,15-pentaene-10,14-dione
CID 161074405
5-ethenyl-6-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,4a,5,6-tetrahydropyrano[3,4-c]pyran-1,3-dione
CID 71585131
(1R,15S,16S,17S)-16-ethenyl-4-hydroxy-5-methoxy-15-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-14-oxa-10-azatetracyclo[8.8.0.02,7.012,17]octadeca-2,4,6,12-tetraen-11-one
CID 162842327
(3S,4S,4aS)-4-ethenyl-3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyran-8-one
CID 154497536
4-ethenyl-7-[2-(3-hydroxy-2-oxo-1H-indol-3-yl)ethyl]-6-methoxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyridin-8-one
CID 73240854
methyl (2S)-2-[(3S,4R,4aS)-4-ethenyl-8-oxo-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyridin-7-yl]-3-phenylpropanoate
CID 66552684
[2-[[(1S,18S,19R,20R)-19-ethenyl-14-oxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-4,6,8,15-tetraen-18-yl]oxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] acetate
CID 45027787
[(2S,3R,4S,5S,6R)-2-[[(3S,4S,4aS)-4-ethenyl-8-oxo-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyran-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 2-hydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate
CID 154496630
[(2S,3R,4S,5S,6R)-2-[[(3S,4S,4aS)-4-ethenyl-8-oxo-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyran-3-yl]oxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] 3-hydroxybenzoate
CID 50990588

Frequently Asked Questions

What is the IUPAC name of 19-ethenyl-18-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-2,4,6,8,10,15-hexaen-14-one?
The IUPAC name of 19-ethenyl-18-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-2,4,6,8,10,15-hexaen-14-one (CID 2989) is 19-ethenyl-18-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-2,4,6,8,10,15-hexaen-14-one.
What is the SMILES notation for 19-ethenyl-18-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-2,4,6,8,10,15-hexaen-14-one?
The canonical SMILES for 19-ethenyl-18-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-2,4,6,8,10,15-hexaen-14-one is C=CC1C(OC2OC(CO)C(O)C(O)C2O)OC=C2C(=O)N3Cc4cc5ccccc5nc4C3CC21.
What is the InChIKey of 19-ethenyl-18-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-2,4,6,8,10,15-hexaen-14-one?
The InChIKey is BNDDTTIRGZIQSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O8/c1-2-14-15-8-18-20-13(7-12-5-3-4-6-17(12)27-20)9-28(18)24(33)16(15)11-34-25(14)36-26-23(32)22(31)21(30)19(10-29)35-26/h2-7,11,14-15,18-19,21-23,25-26,29-32H,1,8-10H2.
What are the key properties of 19-ethenyl-18-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-2,4,6,8,10,15-hexaen-14-one?
19-ethenyl-18-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-2,4,6,8,10,15-hexaen-14-one has a molecular weight of 496.52 g/mol, XLogP of 0.50, 4 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 19-ethenyl-18-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-2,4,6,8,10,15-hexaen-14-one is sourced from PubChem (CID 2989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).